2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole

C9H6FN3O2S3 — CID 113298673

IUPAC2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(Sc2cc(F)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C9H6FN3O2S3/c1-16-8-11-12-9(18-8)17-7-3-5(10)2-6(4-7)13(14)15/h2-4H,1H3
InChIKeyREZSGCFQHHOPNT-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.46
Rot. Bonds4

About 2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole

2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 113298673) has the molecular formula C9H6FN3O2S3 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID113298673
Molecular FormulaC9H6FN3O2S3
Molecular Weight303.37 g/mol
Exact Mass302.96
IUPAC Name2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(Sc2cc(F)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C9H6FN3O2S3/c1-16-8-11-12-9(18-8)17-7-3-5(10)2-6(4-7)13(14)15/h2-4H,1H3
InChIKeyREZSGCFQHHOPNT-UHFFFAOYSA-N
XLogP3.46
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-Fluoro-5-nitrophenyl)(methyl)sulfane
CID 80748691
2-(4-Fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 17404321
2-Ethylsulfanyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 32679282
2-Ethylsulfanyl-5-(2-fluoro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 45886586
2-(3-Fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 55100944
2-(3-Fluoro-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 62690678
2-(3-Fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 80747907
2-(3-Fluoro-5-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 80748588
2-(3-Fluoro-5-nitrophenyl)sulfanylthiophene
CID 80749401
5-(3-fluoro-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80749405
2-(3-Fluoro-2-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
CID 113298678
3-Fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382797

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole (CID 113298673) is 2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(Sc2cc(F)cc([N+](=O)[O-])c2)s1.
What is the InChIKey of 2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is REZSGCFQHHOPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O2S3/c1-16-8-11-12-9(18-8)17-7-3-5(10)2-6(4-7)13(14)15/h2-4H,1H3.
What are the key properties of 2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole?
2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 303.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-nitrophenyl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 113298673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).